ergo
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Functionality for computing the dipole moment of a molecule for a given density matrix. More...
#include "dipole_moment.h"
#include "integral_matrix_wrappers.h"
#include "output.h"
#include "matrix_utilities.h"
Functions | |
static ergo_real | compute_dipole_moment_onecoord (const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int coordIdx) |
void | get_dipole_moment (const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label) |
void | get_dipole_moment_fullmat (int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label) |
Functionality for computing the dipole moment of a molecule for a given density matrix.
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References Atom::charge, compute_operator_matrix_sparse_symm(), Atom::coords, Molecule::getAtom(), and Molecule::getNoOfAtoms().
Referenced by get_dipole_moment().
void get_dipole_moment | ( | const symmMatrix & | densityMatrix, |
const BasisInfoStruct & | basisInfo, | ||
mat::SizesAndBlocks const & | matrix_size_block_info, | ||
std::vector< int > const & | permutationHML, | ||
const Molecule & | molecule, | ||
int | logArea, | ||
const char * | label | ||
) |
References compute_dipole_moment_onecoord(), do_output(), and LOG_CAT_INFO.
Referenced by SCF_restricted::compute_dipole_moment(), SCF_unrestricted::compute_dipole_moment(), and get_dipole_moment_fullmat().
void get_dipole_moment_fullmat | ( | int | n, |
const ergo_real * | densityMatrix, | ||
const BasisInfoStruct & | basisInfo, | ||
const Molecule & | molecule, | ||
int | logArea, | ||
const char * | label | ||
) |
References get_dipole_moment(), BasisInfoStruct::noOfBasisFuncs, and prepareMatrixSizesAndBlocks().
Referenced by do_CI().